https://doi.org/10.1140/epjd/e2007-00215-5
Parametrization of the hybrid potential for pairs of neutral atoms
Department of Physics and Astronomy, University of New Mexico, Albuquerque, NM, 87131, USA
Corresponding author: a cahill@unm.edu
Received:
23
December
2006
Revised:
10
May
2007
Published online:
27
June
2007
The hybrid form is a combination of the Rydberg potential and the London inverse-sixth-power energy. It is accurate at all relevant distance scales and simple enough for use in all-atom simulations of biomolecules. One may compute the parameters of the hybrid potential for the ground state of a pair of neutral atoms from their internuclear separation, the depth and curvature of their potential at its minimum, and from their van der Waals coefficient of dispersion C6.
PACS: 34.20.Cf – Interatomic potentials and forces / 87.15.-v – Biomolecules: structure and physical properties / 82.35.Pq – Biopolymers, biopolymerization / 77.84.Jd – Polymers; organic compounds
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007
